(R)-2,3-Dihydroxypropyl (2-(trimethylammonio)ethyl) phosphate

Introduction

CAS No. :	28319-77-9	MDL No. :	MFCD00063544
Formula :	C8H20NO6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUHOQUVVVLNYQR-MRVPVSSYSA-N
M.W :	257.22	Pubchem ID :	657272
Synonyms :	Choline Alfoscerate;Alpha-GPC;L-Alpha glycerylphosphorylcholine;sn-glycero-3-PC;L-α-Glycerylphosphorylcholine;Glycerophosphocholine;Glycerophosphorylcholine;Choline Glycerophosphate;L-α-GPC	Chemical Name :	(R)-2,3-Dihydroxypropyl (2-(trimethylammonio)ethyl) phosphate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.73
TPSA :	108.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.05
Log Po/w (XLOGP3) :	-2.27
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-5.09
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.52
Solubility :	858.0 mg/ml ; 3.34 mol/l
Class :	Highly soluble
Log S (Ali) :	0.52
Solubility :	848.0 mg/ml ; 3.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	73.7 mg/ml ; 0.286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine